CID 385276

Nsc676387

Structural Information

Molecular Formula
C17H18ClN3O4
SMILES
C1C(CC1(COC2=CC(=NC(=N2)N)Cl)O)COC(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H18ClN3O4/c18-13-6-14(21-16(19)20-13)25-10-17(23)7-11(8-17)9-24-15(22)12-4-2-1-3-5-12/h1-6,11,23H,7-10H2,(H2,19,20,21)
InChIKey
OVUFQGAWDZYSSX-UHFFFAOYSA-N
Compound name
[3-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]-3-hydroxycyclobutyl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

363.09857 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.10585 179.6
[M+Na]+ 386.08779 185.6
[M-H]- 362.09129 184.3
[M+NH4]+ 381.13239 184.3
[M+K]+ 402.06173 184.1
[M+H-H2O]+ 346.09583 165.1
[M+HCOO]- 408.09677 192.8
[M+CH3COO]- 422.11242 213.5
[M+Na-2H]- 384.07324 182.2
[M]+ 363.09802 190.6
[M]- 363.09912 190.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe